N,N-diethylethanamine;(4-sulfamoylphenyl)carbamodithioic acid

C13H23N3O2S3 — CID 5359215

IUPACN,N-diethylethanamine;(4-sulfamoylphenyl)carbamodithioic acid
SMILESCCN(CC)CC.NS(=O)(=O)c1ccc(NC(=S)S)cc1
InChIInChI=1S/C7H8N2O2S3.C6H15N/c8-14(10,11)6-3-1-5(2-4-6)9-7(12)13;1-4-7(5-2)6-3/h1-4H,(H2,8,10,11)(H2,9,12,13);4-6H2,1-3H3
InChIKeyVNNJMPJLPASSAB-UHFFFAOYSA-N
MW349.55 g/mol
LogP2.31
Rot. Bonds5

About N,N-diethylethanamine;(4-sulfamoylphenyl)carbamodithioic acid

N,N-diethylethanamine;(4-sulfamoylphenyl)carbamodithioic acid (PubChem CID 5359215) has the molecular formula C13H23N3O2S3 and a molecular weight of 349.55 g/mol. Its IUPAC name is N,N-diethylethanamine;(4-sulfamoylphenyl)carbamodithioic acid.

Molecular Properties

Compound NameN,N-diethylethanamine;(4-sulfamoylphenyl)carbamodithioic acid
PubChem CID5359215
Molecular FormulaC13H23N3O2S3
Molecular Weight349.55 g/mol
Exact Mass349.10
IUPAC NameN,N-diethylethanamine;(4-sulfamoylphenyl)carbamodithioic acid
SMILESCCN(CC)CC.NS(=O)(=O)c1ccc(NC(=S)S)cc1
InChIInChI=1S/C7H8N2O2S3.C6H15N/c8-14(10,11)6-3-1-5(2-4-6)9-7(12)13;1-4-7(5-2)6-3/h1-4H,(H2,8,10,11)(H2,9,12,13);4-6H2,1-3H3
InChIKeyVNNJMPJLPASSAB-UHFFFAOYSA-N
XLogP2.31
TPSA75.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.55
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-[4-(diethylamino)phenyl]-N'-(4-sulfamoylphenyl)oxamide
CID 108508799
N'-ethyl-N'-(2-hydroxyethyl)-N-(4-sulfamoylphenyl)oxamide
CID 108508740
1-pentan-2-yl-3-(4-sulfamoylphenyl)thiourea
CID 19652353
1-decyl-3-(4-sulfamoylphenyl)thiourea
CID 19651236
2-[ethyl-(4-fluorophenyl)sulfonylamino]-N-(4-sulfamoylphenyl)acetamide
CID 45372361
(4-prop-2-enylsulfonylphenyl)carbamodithioic acid
CID 88813486
(E)-3-[4-(diethylsulfamoyl)phenyl]-N-(4-sulfamoylphenyl)prop-2-enamide
CID 24640586
2-(4-sulfamoylphenyl)ethylcarbamodithioic acid
CID 82593514
(2R)-2-bromo-N-(4-sulfamoylphenyl)butanamide
CID 94883529
4-ethyl-N-[(4-sulfamoylphenyl)carbamothioyl]benzamide
CID 17100484
2-(diethylamino)-N-[4-(dimethylsulfamoyl)phenyl]acetamide
CID 17432578
(2R)-2-methyl-N-(4-sulfamoylphenyl)pentanamide
CID 670213

Frequently Asked Questions

What is the IUPAC name of N,N-diethylethanamine;(4-sulfamoylphenyl)carbamodithioic acid?
The IUPAC name of N,N-diethylethanamine;(4-sulfamoylphenyl)carbamodithioic acid (CID 5359215) is N,N-diethylethanamine;(4-sulfamoylphenyl)carbamodithioic acid.
What is the SMILES notation for N,N-diethylethanamine;(4-sulfamoylphenyl)carbamodithioic acid?
The canonical SMILES for N,N-diethylethanamine;(4-sulfamoylphenyl)carbamodithioic acid is CCN(CC)CC.NS(=O)(=O)c1ccc(NC(=S)S)cc1.
What is the InChIKey of N,N-diethylethanamine;(4-sulfamoylphenyl)carbamodithioic acid?
The InChIKey is VNNJMPJLPASSAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O2S3.C6H15N/c8-14(10,11)6-3-1-5(2-4-6)9-7(12)13;1-4-7(5-2)6-3/h1-4H,(H2,8,10,11)(H2,9,12,13);4-6H2,1-3H3.
What are the key properties of N,N-diethylethanamine;(4-sulfamoylphenyl)carbamodithioic acid?
N,N-diethylethanamine;(4-sulfamoylphenyl)carbamodithioic acid has a molecular weight of 349.55 g/mol, XLogP of 2.31, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethylethanamine;(4-sulfamoylphenyl)carbamodithioic acid is sourced from PubChem (CID 5359215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).